Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
576987 | Journal of Hazardous Materials | 2014 | 7 Pages |
Abstract
The intramolecular Eâ¯N (E = Se, Te) interactions between the selenium (and tellurium) and the nitrogen atom in four series of o-substituted organochalcogen compounds have been analyzed using density functional theory. The nature and the strength of this interactions and their dependence on substituents and the rigidity are predicted using B3LYP/6-31G(d)/LanL2DZ method. The strength of these Eâ¯N interactions are found to be dependent on the nature of EX (X = Cl, Br, I, SPh, CH2Ph; Ph: Phenyl) acceptor orbitals and follows the order I > Br > Cl > SPh > CH2Ph. The Natural Bond Orbital (NBO) analysis using DFT methods points to nNâÏEâX* electron delocalization as the key contributing factor toward Eâ¯N nonbonding interactions. Both NBO and AIM methods suggest that the intramolecular interaction in these compounds is dominantly covalent in nature. Studies on the effect of solvent on the Eâ¯N interactions show that polar solvent stabilizes these interactions by shortening the Eâ¯N distances.
Keywords
Related Topics
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Authors
Arunashree Panda, Raghu Nath Behera,